[(1-cyclohexylpiperidin-3-yl)methyl][(3,5-difluorophenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 766183
• 分子式: C25H33F2N3
• 平均质量: 413.5464264
• 单一同位素质量: 413.26425451
• SMILES: N1(CC(CN(Cc2cc(cc(c2)F)F)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: Fc1cc(CN(Cc2cccnc2)CC2CCCN(C2)C2CCCCC2)cc(c1)F
• InChI: InChI=1S/C25H33F2N3/c26-23-12-22(13-24(27)14-23)18-29(16-20-6-4-10-28-15-20)17-21-7-5-11-30(19-21)25-8-2-1-3-9-25/h4,6,10,12-15,21,25H,1-3,5,7-9,11,16-19H2
• InChIKey: LGCPGTIGHOXRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(3,5-difluorophenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(3,5-difluorophenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(3,5-difluorobenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.03
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.4455732
• LogD (pH = 7.4): 1.9389037
• Log P: 5.0350814
• 摩尔折射率: 118.6737 cm^3
• 极化性: 45.692616 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 3